Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni
| العنوان: | Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni |
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| المؤلفون: | Zhang, Xi, Grabowski, Blazej, Koermann, Fritz, Ruban, Andrei V., Gong, Yilun, Reed, Roger C., Hickel, Tilmann, Neugebauer, Joerg |
| المصدر: | Physical Review B. Condensed Matter and Materials Physics. 98(22) |
| مصطلحات موضوعية: | NTENEER PJH, SOLID STATE COMMUNICATIONS, V78, P857, JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, V20, PL883, JOURNAL OF PHYSICS-CONDENSED MATTER, V3, P8777 Yue, PHYSICAL REVIEW B, V75, abowski B., V79, hnatek Michal, ermann F., andl C., V76, ang S. L., V24, ban A. V., V85, tta Aditi, SCRIPTA MATERIALIA, V60, P124 abowski B., V84, Campos M. F., Advanced Powder Technology VI6th International Latin American Conference on Power Technology, NOV 07-10, Buzios, BRAZIL, V591-593, P708 tta A., COMPUTATIONAL MATERIALS SCIENCE, V50, P3342 andran Mahesh, JOURNAL OF APPLIED PHYSICS, V109, V83, basi Afshin, ACTA MATERIALIA, V59, P3041 zyk M., V64, P916 |
| الوصف: | The temperature-dependent intrinsic stacking fault Gibbs energy is computed based on highly converged density-functional-theory (DFT) calculations for the three prototype face-centered cubic metals Al, Cu, and Ni. All relevant temperature-dependent contributions are considered including electronic, vibrational, magnetic, and explicit anharmonic Gibbs energy contributions as well as coupling terms employing state-of-the-art statistical sampling techniques. Particular emphasis is put on a careful comparison of different theoretical concepts to derive the stacking fault energy such as the axial-next-nearest-neighbor-Ising (ANNNI) model or the vacuum-slab approach. Our theoretical results are compared with an extensive set of previous theoretical and experimental data. Large uncertainties in the experimental data highlight the necessity of complementary parameter-free calculations. Specifically, the temperature dependence is experimentally unknown and poorly described by thermodynamic databases. Whereas CALPHAD derived data shows an increase of the stacking fault energy with temperature for two of the systems (Cu and Ni), our results predict a decrease for all studied systems. For Ni, the temperature induced change is in fact so strong that in the temperature interval relevant for super-alloy applications the stacking fault energy falls below one third of the low temperature value. Such large changes clearly call for a revision of the stacking fault energy when modeling or designing alloys based on such elements. |
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| URL الوصول: | https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-241198 https://doi.org/10.1103/PhysRevB.98.224106 |
| قاعدة البيانات: | SwePub |
| تدمد: | 10980121 1550235X |
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| DOI: | 10.1103/PhysRevB.98.224106 |